Capsanthin (CED0008647)

Record Information
Version1.0
Creation Date2016-05-26 01:46:27 UTC
Update Date2026-04-02 22:34:22 UTC
SynCED IDCED0008647
Secondary Accession Numbers
  • CHEM030259
Identification
Common NameCapsanthin
ClassSmall Molecule
Description
Capsanthin is an organic compound with the formula C40H56O3. Capsanthin belongs to the tetraterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 584.87 g/mol, Capsanthin is a heavy molecule. It is utilized as an industrial dye. This compound is found in one recorded source, which is electrical and electronic equipment, specifically antennas.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(3R,3's,5'r)-3,3'-Dihydroxy-beta,kappa-caroten-6'-oneHMDB
3,3'-Dihydroxy-b,K-caroten-6'-oneHMDB
3,3'-Dihydroxy-beta,kappa-caroten-6'oneHMDB
3,3'Dihydroxy-beta,kappa-caroten-6'oneHMDB
Capsanthin/capsorubinHMDB
Paprika extractHMDB
Chemical FormulaC40H56O3
Average Molecular Mass584.871 g/mol
Monoisotopic Mass584.423 g/mol
CAS Registry Number465-42-9
IUPAC Name(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Traditional Name(2E,4Z,6E,8E,10E,12E,14E,16Z,18E)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-19-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
SMILESC/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C
InChI IdentifierInChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20-
InChI KeyVYIRVAXUEZSDNC-QGLVDCRNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTetraterpenoids
Direct ParentXanthophylls
Alternative Parents
Substituents
  • Xanthophyll
  • Cyclopentanol
  • Alpha,beta-unsaturated ketone
  • Enone
  • Cyclic alcohol
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00068 g/LALOGPS
logP8.2ALOGPS
logP8.51ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)15.21ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity194.96 m³·mol⁻¹ChemAxon
Polarizability73.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-066r-1000390000-9168df6e83b6f3559682Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-2100219000-d6685bf191ff1d9cf61dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-0110290000-8efbbb300dc99ca54e94Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-0635960000-c46df5f79c0b8400f6ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07dk-0946620000-b7f05289e89d51313099Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0100090000-cccefbb02a471fcf8ba5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-0200390000-14a64216d2c88e3204abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uy0-0600590000-34c915ac447d608bc04aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0012090000-38f2d4ce91fe1eceb204Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-3003290000-32dc16dd3f2a023f4f61Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004s-0349310000-3f91fe727242c79d0ec5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002u-0002490000-143e5096de33d87d6b7eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014s-0013940000-6a388220c76ac3f2e22eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05mo-0434900000-7855f730399ae0a5dd54Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2343.0 Log mg/kg [1300:4200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000490Personal care & cosmeticsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000699Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.Mining & metal processingPubChem
CEDs000710Chalks?Chalks, primarily composed of calcium carbonate, are commonly used in various industrial applications, including as fillers and coatings in the production of paper and related products.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAldehyde dehydrogenase 1A1P27463Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.394
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureRetinoic acid receptor alphaP11416Mus musculusPredicted (SEA)
Prediction Confidence Score
0.39
Applicability Domain
0.426
Statistical Significance
1.40e-04
Supporting Reference Compounds
16
E-value
1.08989
Click to view 3D structureRetinoic acid receptor gammaP18911Mus musculusPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.426
Statistical Significance
1.40e-04
Supporting Reference Compounds
14
E-value
1.08989
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP22605Mus musculusPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.426
Statistical Significance
1.50e-04
Supporting Reference Compounds
14
E-value
1.16774
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.426
Statistical Significance
0.0015
Supporting Reference Compounds
82
E-value
11.5995
Prosaposin structureClick to view 3D structureProsaposinP07602HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.375
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.426
Statistical Significance
0.0012
Supporting Reference Compounds
52
E-value
9.18621
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP28700Mus musculusPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.426
Statistical Significance
3.10e-04
Supporting Reference Compounds
17
E-value
2.41333
Cellular retinoic acid-binding protein 1 structureClick to view 3D structureCellular retinoic acid-binding protein 1P62965Mus musculusPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.426
Statistical Significance
7.00e-05
Supporting Reference Compounds
7
E-value
0.544945
Click to view 3D structureCellular retinoic acid-binding protein 2P22935Mus musculusPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.426
Statistical Significance
7.00e-05
Supporting Reference Compounds
7
E-value
0.544945
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.426
Statistical Significance
7.90e-04
Supporting Reference Compounds
47
E-value
6.15009
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.426
Statistical Significance
0.0016
Supporting Reference Compounds
53
E-value
12.6116
Click to view 3D structureCellular retinoic acid-binding protein 1P40220Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.426
Statistical Significance
6.00e-05
Supporting Reference Compounds
5
E-value
0.467095
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.426
Statistical Significance
5.80e-04
Supporting Reference Compounds
31
E-value
4.51525
Retinoic acid receptor RXR-beta structureClick to view 3D structureRetinoic acid receptor RXR-betaP28702HumansPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.426
Statistical Significance
6.80e-04
Supporting Reference Compounds
31
E-value
5.29375
Beta-lactoglobulin structureClick to view 3D structureBeta-lactoglobulinP02754Bos taurusPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.381
Statistical Significance
6.00e-05
Supporting Reference Compounds
2
E-value
0.467095
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.426
Statistical Significance
0.0093
Supporting Reference Compounds
109
E-value
72.7112
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.426
Statistical Significance
0.0012
Supporting Reference Compounds
38
E-value
9.73115
Click to view 3D structureRetinoic acid receptor RXR-gammaP28705Mus musculusPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.426
Statistical Significance
7.90e-04
Supporting Reference Compounds
20
E-value
6.15009
Click to view 3D structureRetinoic acid receptor RXR-betaP28704Mus musculusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.426
Statistical Significance
8.80e-04
Supporting Reference Compounds
19
E-value
6.85073
Click to view 3D structureSphingolipid delta(4)-desaturase DES1Q5XIF5Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.375
Statistical Significance
5.00e-05
Supporting Reference Compounds
3
E-value
0.389246
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.426
Statistical Significance
0.1632
Supporting Reference Compounds
686
E-value
1270.89
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.426
Statistical Significance
0.0931
Supporting Reference Compounds
391
E-value
724.543
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.426
Statistical Significance
0.2993
Supporting Reference Compounds
763
E-value
2329.72
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.446
Statistical Significance
0.0262
Supporting Reference Compounds
104
E-value
204.276
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036590
FooDB IDFDB015502
Phenol Explorer IDNot Available
KNApSAcK IDC00003763
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPaprika oleoresin
Chemspider ID8048820
ChEBI ID3375
PubChem Compound ID9873131
Kegg Compound IDC08584
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available